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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-870.042529
Energy at 298.15K-870.046617
HF Energy-870.042529
Nuclear repulsion energy424.776744
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1512 1369 295.50      
2 A1 920 833 46.94      
3 A1 682 617 4.95      
4 A1 635 575 34.90      
5 A1 217 197 0.02      
6 A2 624 565 0.00      
7 B1 1064 963 272.13      
8 B1 636 576 35.31      
9 B1 308 278 0.82      
10 B2 963 872 495.82      
11 B2 715 647 55.31      
12 B2 620 561 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4447.4 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4027.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31G(2df,p)
ABC
0.14511 0.11425 0.11182

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.126
O2 0.000 0.000 1.513
F3 0.000 1.548 -0.074
F4 0.000 -1.548 -0.074
F5 1.253 0.000 -0.710
F6 -1.253 0.000 -0.710

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.38731.56101.56101.50661.5066
O21.38732.21722.21722.55232.5523
F31.56102.21723.09632.09102.0910
F41.56102.21723.09632.09102.0910
F51.50662.55232.09102.09102.5067
F61.50662.55232.09102.09102.5067

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.356 O2 S1 F4 97.356
O2 S1 F5 123.704 O2 S1 F6 123.704
F3 S1 F4 165.288 F3 S1 F5 85.926
F3 S1 F6 85.926 F4 S1 F5 85.926
F4 S1 F6 85.926 F5 S1 F6 112.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.082      
2 O -0.327      
3 F -0.297      
4 F -0.297      
5 F -0.080      
6 F -0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.607 1.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.925 0.000 0.000
y 0.000 -38.801 0.000
z 0.000 0.000 -38.835
Traceless
 xyz
x 3.893 0.000 0.000
y 0.000 -1.921 0.000
z 0.000 0.000 -1.972
Polar
3z2-r2-3.944
x2-y23.876
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.135 0.000 0.000
y 0.000 3.350 0.000
z 0.000 0.000 3.414


<r2> (average value of r2) Å2
<r2> 122.600
(<r2>)1/2 11.072